<div dir="ltr"><div>Hi Nathan, </div><div><br></div>but I have not checked multiple unit cells and the band gap is very off for PBE, maybe one could try to switch to hybrids (with ADMM) for more accurate band gaps. <div><br></div><div>Kind regards,</div><div>Anna</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Am So., 10. Sept. 2023 um 03:44 Uhr schrieb Anna Hehn <<a href="mailto:hehnanna@gmail.com">hehnanna@gmail.com</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr">Hi Nathan,<div><br></div><div>I also tried what Matthias suggested and I get a non-negative HOMO-LUMO gap, see files attached. </div><div><br></div><div>Best regards,</div><div>Anna</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Am So., 10. Sept. 2023 um 01:49 Uhr schrieb Nathan Leonard <<a href="mailto:nathanleonardextra@gmail.com" target="_blank">nathanleonardextra@gmail.com</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Hi Matthias, I adjusted the structure to be orthorhombic but I am still getting the same error. I have attached the input, xyz and output. Do you have any other suggestions?</div><div><br></div><div>Thanks,</div><div>Nathan<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Sep 8, 2023 at 4:35 AM Krack Matthias <<a href="mailto:matthias.krack@psi.ch" target="_blank">matthias.krack@psi.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div> <div lang="en-CH"> <div> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11pt">Hi Nathan<u></u><u></u></span></p> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt">It seems that your cif file is not correctly digested by CP2K, because the cell angles in the cif file are not 90 degrees (check the lines tagged with CELL| in the output file). I suggest to define the &CELL and &COORD sections in the CP2K input based on an export from VESTA in the POSCAR file format.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt">HTH<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt">Matthias<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt"><u></u> <u></u></span></p> <div id="m_1326765401494543998m_-5902569205434514317m_-3574987676607709610mail-editor-reference-message-container"> <div> <div style="border-width:1pt medium medium;border-style:solid none none;border-color:rgb(181,196,223) currentcolor currentcolor;padding:3pt 0cm 0cm"> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12pt;margin-left:36pt"> <b><span style="font-size:12pt;color:black">From: </span></b><span style="font-size:12pt;color:black"><a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Nathan Leonard <<a href="mailto:nathanleonardextra@gmail.com" target="_blank">nathanleonardextra@gmail.com</a>><br> <b>Date: </b>Thursday, 7 September 2023 at 20:48<br> <b>To: </b>cp2k <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><br> <b>Subject: </b>[CP2K:19233] Re: Zero/negative band gap prediction for COF with band gap ~ 2.3 eV<u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12pt;margin-left:36pt"> <span style="font-size:11pt">For reference, this is the paper with the COF. <a href="https://onlinelibrary.wiley.com/doi/10.1002/anie.202007895" target="_blank">https://onlinelibrary.wiley.com/doi/10.1002/anie.202007895</a><u></u><u></u></span></p> <div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">On Thursday, September 7, 2023 at 11:43:05 AM UTC-7 Nathan Leonard wrote:<u></u><u></u></span></p> </div> <blockquote style="border-width:medium medium medium 1pt;border-style:none none none solid;border-color:currentcolor currentcolor currentcolor rgb(204,204,204);padding:0cm 0cm 0cm 6pt;margin-left:4.8pt;margin-right:0cm"> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Hi everyone,<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">I am currently trying to predict the band gap of this COF, with a known optical band gap of 2.29 eV. However, I keep predicting a band gap of around 0 eV. While I do not expect an accurate band gap with PBE, I do expect something above 0. This has occured with other COFs I have tried, so I assume there are some issues with my parameters. Any suggestions? I have attached the input, output and CIF file.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Thanks in advance,<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Nathan<u></u><u></u></span></p> </div> </blockquote> </div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/784d6269-e613-4a5e-8501-a8e290d9ec99n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/784d6269-e613-4a5e-8501-a8e290d9ec99n%40googlegroups.com</a>.<u></u><u></u></span></p> </div> </div> </div> </div> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/QokLzRnmJwk/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/QokLzRnmJwk/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827D56F5D47BB111480F7E8F4EDA%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827D56F5D47BB111480F7E8F4EDA%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br> </div></blockquote></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAE%3DcDnCF_GqfPt2k3YO3bFj8T%3DF2TajecE0gG95eiU6h3sKJ3A%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/CAE%3DcDnCF_GqfPt2k3YO3bFj8T%3DF2TajecE0gG95eiU6h3sKJ3A%40mail.gmail.com</a>.<br> </blockquote></div></div> </blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CACM8JBkAUOrs0ODc84aeNgaUCBw%2BkGez4oUDx18F%2BfKjjqaHkw%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CACM8JBkAUOrs0ODc84aeNgaUCBw%2BkGez4oUDx18F%2BfKjjqaHkw%40mail.gmail.com</a>.<br />